PC-Compounds ::= {
  {
    id {
      id cid 761923
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34
      },
      element {
        cl,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19
      },
      aid2 {
        20,
        10,
        15,
        6,
        7,
        9,
        8,
        9,
        9,
        29,
        30,
        10,
        21,
        22,
        8,
        11,
        12,
        23,
        24,
        13,
        25,
        14,
        26,
        14,
        27,
        28,
        16,
        17,
        18,
        31,
        19,
        32,
        20,
        33,
        20,
        34
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 46714, 10, -4 },
              { 47179, 10, -4 },
              { 47179, 10, -4 },
              { 63015, 10, -4 },
              { 50286, 10, -4 },
              { 37717, 10, -4 },
              { 37717, 10, -4 },
              { 53015, 10, -4 },
              { 43607, 10, -4 },
              { 29056, 10, -4 },
              { 29056, 10, -4 },
              { 20396, 10, -4 },
              { 20396, 10, -4 },
              { 40035, 10, -4 },
              { 3025, 10, -3 },
              { 43142, 10, -4 },
              { 23572, 10, -4 },
              { 36464, 10, -4 },
              { 26678, 10, -4 },
              { 55755, 10, -4 },
              { 54111, 10, -4 },
              { 38138, 10, -4 },
              { 39782, 10, -4 },
              { 29056, 10, -4 },
              { 29056, 10, -4 },
              { 15027, 10, -4 },
              { 15027, 10, -4 },
              { 66115, 10, -4 },
              { 66115, 10, -4 },
              { 28324, 10, -4 },
              { 49209, 10, -4 },
              { 17505, 10, -4 },
              { 3839, 10, -3 }
            },
            y {
              { 37136, 10, -4 },
              { 7364, 10, -4 },
              { -19089, 10, -4 },
              { -35184, 10, -4 },
              { -27136, 10, -4 },
              { -9584, 10, -4 },
              { -22136, 10, -4 },
              { -32136, 10, -4 },
              { -27136, 10, -4 },
              { -2141, 10, -4 },
              { -17136, 10, -4 },
              { -37136, 10, -4 },
              { -22136, 10, -4 },
              { -32136, 10, -4 },
              { 14807, 10, -4 },
              { 12745, 10, -4 },
              { 24313, 10, -4 },
              { 20188, 10, -4 },
              { 31756, 10, -4 },
              { 29693, 10, -4 },
              { -12504, 10, -4 },
              { -4705, 10, -4 },
              { 779, 10, -4 },
              { -702, 10, -3 },
              { -10936, 10, -4 },
              { -43336, 10, -4 },
              { -19036, 10, -4 },
              { -35236, 10, -4 },
              { -32506, 10, -4 },
              { -21767, 10, -4 },
              { 6852, 10, -4 },
              { 25591, 10, -4 },
              { 1891, 10, -3 },
              { 37649, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                4,
                4,
                7,
                7,
                8,
                11,
                12,
                13,
                15,
                15,
                16,
                17,
                18,
                19
              },
              aid2 {
                7,
                9,
                8,
                9,
                8,
                11,
                12,
                13,
                14,
                14,
                16,
                17,
                18,
                19,
                20,
                20
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 31, 10, 1 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 3
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value ival 4
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value binary '00000371C07320000400000000000000000000000001600000003060
0000000000005801F400001E0210000000080EE1962631D6B74C1400A0012462640082882D2137
A009D8203E7E988E6EA2C5BB9B973828ECC013D8E8279040000000200000000000200040000000
000040000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-amine"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-[2-(4-chlorophenoxy)ethyl]-2-benzimidazolamine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-amine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-amine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "1-[2-(4-chloranylphenoxy)ethyl]benzimidazol-2-amine"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]amine"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C15H14ClN3O/c16-11-5-7-12(8-6-11)20-10-9-19-14-4-
2-1-3-13(14)18-15(19)17/h1-8H,9-10H2,(H2,17,18)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "RHYRBJPJWNQOPR-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 33, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "287.0825398"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C15H14ClN3O"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "287.74"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C2C(=C1)N=C(N2CCOC3=CC=C(C=C3)Cl)N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC=C2C(=C1)N=C(N2CCOC3=CC=C(C=C3)Cl)N"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 531, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "287.0825398"
      }
    },
    count {
      heavy-atom 20,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}